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metadata
dataset_info:
  - config_name: '4.2'
    features:
      - name: backbone
        struct:
          - name: coords
            dtype:
              array2_d:
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          - name: restype_index
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          - name: chain_id
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          - name: atom_name
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          - name: residue_starts
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          - name: hetero
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              array1_d:
                shape:
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                dtype: bool
          - name: element
            dtype:
              array1_d:
                shape:
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                dtype: string
      - name: num_chains
        dtype: int32
      - name: name
        dtype: string
      - name: CATH
        dtype: string
    splits:
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        num_bytes: 22661222
        num_examples: 1120
      - name: train
        num_bytes: 487421785
        num_examples: 18024
      - name: validation
        num_bytes: 13182171
        num_examples: 608
    download_size: 141115822
    dataset_size: 523265178
    bio_features:
      - name: backbone
        dtype:
          protein_atom_array_feature:
            residue_dictionary:
              residue_names:
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                - ARG
                - ASN
                - ASP
                - CYS
                - GLN
                - GLU
                - GLY
                - HIS
                - ILE
                - LEU
                - LYS
                - MET
                - PHE
                - PRO
                - SER
                - THR
                - TRP
                - TYR
                - UNK
                - VAL
              residue_letters:
                - A
                - R
                - 'N'
                - D
                - C
                - Q
                - E
                - G
                - H
                - I
                - L
                - K
                - M
                - F
                - P
                - S
                - T
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              residue_atoms:
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                ARG:
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                  - O
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                  - CG
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                  - NH2
                ASN:
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                  - CA
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                  - O
                  - CB
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                  - ND2
                ASP:
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                  - CA
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                  - CG
                  - OD1
                  - OD2
                CYS:
                  - 'N'
                  - CA
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                GLN:
                  - 'N'
                  - CA
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                  - O
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                GLU:
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                GLY:
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                HIS:
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                ILE:
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                LEU:
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                LYS:
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                MET:
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                PHE:
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                  - CE3
                  - CZ2
                  - CZ3
                  - CH2
                TYR:
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                  - CA
                  - C
                  - O
                  - CB
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                  - CE1
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                  - CZ
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                UNK:
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                  - CB
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                VAL:
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                  - CB
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              residue_elements:
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                  - O
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                ARG:
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                  - C
                  - O
                  - C
                  - C
                  - C
                  - 'N'
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                  - 'N'
                  - 'N'
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                  - O
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                  - O
                  - 'N'
                ASP:
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                  - C
                  - O
                  - C
                  - C
                  - O
                  - O
                CYS:
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                  - C
                  - O
                  - C
                  - S
                GLN:
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                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - O
                  - 'N'
                GLU:
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                  - C
                  - O
                  - C
                  - C
                  - C
                  - O
                  - O
                GLY:
                  - 'N'
                  - C
                  - C
                  - O
                HIS:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - 'N'
                  - C
                  - C
                  - 'N'
                ILE:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                LEU:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                LYS:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - 'N'
                MET:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - S
                  - C
                PHE:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                PRO:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                SER:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - O
                THR:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - O
                  - C
                TRP:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - 'N'
                  - C
                  - C
                  - C
                  - C
                  - C
                TYR:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                  - O
                UNK:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                VAL:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
              unknown_residue_name: UNK
              atom_types:
                - 'N'
                - CA
                - C
                - CB
                - O
                - CG
                - CG1
                - CG2
                - OG
                - OG1
                - SG
                - CD
                - CD1
                - CD2
                - ND1
                - ND2
                - OD1
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                - SD
                - CE
                - CE1
                - CE2
                - CE3
                - NE
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                - OE1
                - OE2
                - CH2
                - NH1
                - NH2
                - OH
                - CZ
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                - CZ3
                - NZ
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              element_types:
                - C
                - 'N'
                - O
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              residue_categories:
                ALA: protein
                ARG: protein
                ASN: protein
                ASP: protein
                CYS: protein
                GLN: protein
                GLU: protein
                GLY: protein
                HIS: protein
                ILE: protein
                LEU: protein
                LYS: protein
                MET: protein
                PHE: protein
                PRO: protein
                SER: protein
                THR: protein
                TRP: protein
                TYR: protein
                UNK: protein
                VAL: protein
              backbone_atoms:
                - 'N'
                - CA
                - C
                - O
              conversions:
                - residue: MSE
                  to_residue: MET
                  atom_swaps:
                    - - SE
                      - SD
                  element_swaps:
                    - - SE
                      - S
                - residue: SEC
                  to_residue: CYS
                  atom_swaps:
                    - - SE
                      - SG
                  element_swaps:
                    - - SE
                      - S
            backbone_only: true
      - name: num_chains
        dtype: int32
      - name: name
        dtype: string
      - name: CATH
        dtype: string
  - config_name: '4.3'
    features:
      - name: backbone
        struct:
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            dtype:
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          - name: restype_index
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          - name: chain_id
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          - name: residue_starts
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                shape:
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          - name: hetero
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                dtype: bool
          - name: element
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                dtype: string
      - name: num_chains
        dtype: int32
      - name: name
        dtype: string
      - name: CATH
        dtype: string
    splits:
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        num_bytes: 441739545
        num_examples: 16699
      - name: test
        num_bytes: 38851651
        num_examples: 1882
      - name: validation
        num_bytes: 34041442
        num_examples: 1529
    download_size: 139755975
    dataset_size: 514632638
    bio_features:
      - name: backbone
        dtype:
          protein_atom_array_feature:
            residue_dictionary:
              residue_names:
                - ALA
                - ARG
                - ASN
                - ASP
                - CYS
                - GLN
                - GLU
                - GLY
                - HIS
                - ILE
                - LEU
                - LYS
                - MET
                - PHE
                - PRO
                - SER
                - THR
                - TRP
                - TYR
                - UNK
                - VAL
              residue_letters:
                - A
                - R
                - 'N'
                - D
                - C
                - Q
                - E
                - G
                - H
                - I
                - L
                - K
                - M
                - F
                - P
                - S
                - T
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              residue_atoms:
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                  - O
                  - CB
                  - CG
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                  - NH1
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                  - CA
                  - C
                  - O
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                CYS:
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                  - O
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                  - O
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                  - CG
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                  - OE1
                  - NE2
                GLU:
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                  - CA
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                  - O
                  - CB
                  - CG
                  - CD
                  - OE1
                  - OE2
                GLY:
                  - 'N'
                  - CA
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                  - O
                HIS:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG
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                  - CD2
                  - CE1
                  - NE2
                ILE:
                  - 'N'
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                  - CG2
                  - CD1
                LEU:
                  - 'N'
                  - CA
                  - C
                  - O
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                  - CG
                  - CD1
                  - CD2
                LYS:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG
                  - CD
                  - CE
                  - NZ
                MET:
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                  - CA
                  - C
                  - O
                  - CB
                  - CG
                  - SD
                  - CE
                PHE:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG
                  - CD1
                  - CD2
                  - CE1
                  - CE2
                  - CZ
                PRO:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG
                  - CD
                SER:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - OG
                THR:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - OG1
                  - CG2
                TRP:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG
                  - CD1
                  - CD2
                  - NE1
                  - CE2
                  - CE3
                  - CZ2
                  - CZ3
                  - CH2
                TYR:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG
                  - CD1
                  - CD2
                  - CE1
                  - CE2
                  - CZ
                  - OH
                UNK:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG
                VAL:
                  - 'N'
                  - CA
                  - C
                  - O
                  - CB
                  - CG1
                  - CG2
              residue_elements:
                ALA:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                ARG:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - 'N'
                  - C
                  - 'N'
                  - 'N'
                ASN:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - O
                  - 'N'
                ASP:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - O
                  - O
                CYS:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - S
                GLN:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - O
                  - 'N'
                GLU:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - O
                  - O
                GLY:
                  - 'N'
                  - C
                  - C
                  - O
                HIS:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - 'N'
                  - C
                  - C
                  - 'N'
                ILE:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                LEU:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                LYS:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - 'N'
                MET:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - S
                  - C
                PHE:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                PRO:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                SER:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - O
                THR:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - O
                  - C
                TRP:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - 'N'
                  - C
                  - C
                  - C
                  - C
                  - C
                TYR:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                  - C
                  - O
                UNK:
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                  - C
                  - O
                  - C
                  - C
                VAL:
                  - 'N'
                  - C
                  - C
                  - O
                  - C
                  - C
                  - C
              unknown_residue_name: UNK
              atom_types:
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                - CA
                - C
                - CB
                - O
                - CG
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                - CG2
                - OG
                - OG1
                - SG
                - CD
                - CD1
                - CD2
                - ND1
                - ND2
                - OD1
                - OD2
                - SD
                - CE
                - CE1
                - CE2
                - CE3
                - NE
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                - NE2
                - OE1
                - OE2
                - CH2
                - NH1
                - NH2
                - OH
                - CZ
                - CZ2
                - CZ3
                - NZ
                - OXT
              element_types:
                - C
                - 'N'
                - O
                - S
              residue_categories:
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                ARG: protein
                ASN: protein
                ASP: protein
                CYS: protein
                GLN: protein
                GLU: protein
                GLY: protein
                HIS: protein
                ILE: protein
                LEU: protein
                LYS: protein
                MET: protein
                PHE: protein
                PRO: protein
                SER: protein
                THR: protein
                TRP: protein
                TYR: protein
                UNK: protein
                VAL: protein
              backbone_atoms:
                - 'N'
                - CA
                - C
                - O
              conversions:
                - residue: MSE
                  to_residue: MET
                  atom_swaps:
                    - - SE
                      - SD
                  element_swaps:
                    - - SE
                      - S
                - residue: SEC
                  to_residue: CYS
                  atom_swaps:
                    - - SE
                      - SG
                  element_swaps:
                    - - SE
                      - S
            backbone_only: true
      - name: num_chains
        dtype: int32
      - name: name
        dtype: string
      - name: CATH
        dtype: string
configs:
  - config_name: '4.2'
    data_files:
      - split: test
        path: 4.2/test-*
      - split: train
        path: 4.2/train-*
      - split: validation
        path: 4.2/validation-*
  - config_name: '4.3'
    data_files:
      - split: train
        path: 4.3/train-*
      - split: test
        path: 4.3/test-*
      - split: validation
        path: 4.3/validation-*